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- ChemComp-MBE: 4-nitrophenyl beta-D-mannopyranoside -

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Basic information

EntryDatabase: PDB chemical components / ID: MBE
NameName: 4-nitrophenyl beta-D-mannopyranoside
Synonyms: 4-Nitrophenyl-beta-D-mannopyranoside; 4-nitrophenyl beta-D-mannoside; 4-nitrophenyl D-mannoside; 4-nitrophenyl

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Chemical information

Composition
Formula: C12H15NO8 / Number of atoms: 36 / Formula weight: 301.249 / Formal charge: 0
Others

5ggk

BMA

Type: D-saccharide / PDB classification: ATOMS / Three letter code: MBE / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5GGK / Parent comp.: BMA
History
Create componentJul 7, 2016
Initial releaseAug 10, 2016
Other modificationJul 3, 2020
Modify parent residueJul 17, 2020
Modify nameJul 17, 2020
Modify synonymsJul 17, 2020
Modify atom idJul 17, 2020
Modify component atom idJul 17, 2020
Modify leaving atom flagJul 17, 2020
External linksUniChem / ChemSpider / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

CACTVS 3.385OC[CH]1O[CH](Oc2ccc(cc2)[N+]([O-])=O)[CH](O)[CH](O)[CH]1O
OpenEye OEToolkits 2.0.5c1cc(ccc1[N+](=O)[O-])OC2C(C(C(C(O2)CO)O)O)O

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SMILES CANONICAL

CACTVS 3.385OC[C@H]1O[C@@H](Oc2ccc(cc2)[N+]([O-])=O)[C@@H](O)[C@@H](O)[C@@H]1O
OpenEye OEToolkits 2.0.5c1cc(ccc1[N+](=O)[O-])O[C@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O

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InChI

InChI 1.03InChI=1S/C12H15NO8/c14-5-8-9(15)10(16)11(17)12(21-8)20-7-3-1-6(2-4-7)13(18)19/h1-4,8-12,14-17H,5H2/t8-,9-,10+,11+,12-/m1/s1

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InChIKey

InChI 1.03IFBHRQDFSNCLOZ-LDMBFOFVSA-N

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PDB entries

Showing all 2 items

PDB-5ggk:
Crystal structure of N-terminal domain of human protein O-mannose beta-1,2-N-acetylglucosaminyltransferase in complex with Man-beta-pNP

PDB-5xfc:
Serial femtosecond X-ray structure of a stem domain of human O-mannose beta-1,2-N-acetylglucosaminyltransferase solved by Se-SAD using XFEL (refined against 13,000 patterns)

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